methyl 4-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]-4-oxobutanoate

• ChemBase ID: 543472
• Molecular Formular: C21H30ClN3O5
• Molecular Mass: 439.933
• Monoisotopic Mass: 439.18739876
• SMILES: N1(C(=O)CCC(=O)OC)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C21H30ClN3O5/c1-24(2)13-10-23-21(28)15-4-5-18(17(22)14-15)30-16-8-11-25(12-9-16)19(26)6-7-20(27)29-3/h4-5,14,16H,6-13H2,1-3H3,(H,23,28)
• InChIKey: YUANDMZWEPGRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]-4-oxobutanoate
• IUPAC Traditional name: methyl 4-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]-4-oxobutanoate
• Synonyms: methyl 4-{4-[2-chloro-4-({[2-(dimethylamino)ethyl]amino}carbonyl)phenoxy]-1-piperidinyl}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1507416
• LogD (pH = 7.4): -0.40216506
• Log P: 0.73703736
• Molar Refractivity: 114.7049 cm^3
• Polarizability: 44.35968 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -3.92
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8